tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate

C27H30F3NO4S — CID 58392145

IUPACtert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate
SMILESCCOC(=O)CC(c1ccc(C(F)(F)F)cc1)c1cn(C(=O)OC(C)(C)C)c2c(CSC)cccc12
InChIInChI=1S/C27H30F3NO4S/c1-6-34-23(32)14-21(17-10-12-19(13-11-17)27(28,29)30)22-15-31(25(33)35-26(2,3)4)24-18(16-36-5)8-7-9-20(22)24/h7-13,15,21H,6,14,16H2,1-5H3
InChIKeyQUNSOCMBGDVXIA-UHFFFAOYSA-N
MW521.60 g/mol
LogP7.39
Rot. Bonds7

About tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate

tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate (PubChem CID 58392145) has the molecular formula C27H30F3NO4S and a molecular weight of 521.60 g/mol. Its IUPAC name is tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate
PubChem CID58392145
Molecular FormulaC27H30F3NO4S
Molecular Weight521.60 g/mol
Exact Mass521.18
IUPAC Nametert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate
SMILESCCOC(=O)CC(c1ccc(C(F)(F)F)cc1)c1cn(C(=O)OC(C)(C)C)c2c(CSC)cccc12
InChIInChI=1S/C27H30F3NO4S/c1-6-34-23(32)14-21(17-10-12-19(13-11-17)27(28,29)30)22-15-31(25(33)35-26(2,3)4)24-18(16-36-5)8-7-9-20(22)24/h7-13,15,21H,6,14,16H2,1-5H3
InChIKeyQUNSOCMBGDVXIA-UHFFFAOYSA-N
XLogP7.39
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate
CID 163918963
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 135055964
ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 18348177
tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate
CID 86729075
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate (CID 58392145) is tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate is CCOC(=O)CC(c1ccc(C(F)(F)F)cc1)c1cn(C(=O)OC(C)(C)C)c2c(CSC)cccc12.
What is the InChIKey of tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate?
The InChIKey is QUNSOCMBGDVXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO4S/c1-6-34-23(32)14-21(17-10-12-19(13-11-17)27(28,29)30)22-15-31(25(33)35-26(2,3)4)24-18(16-36-5)8-7-9-20(22)24/h7-13,15,21H,6,14,16H2,1-5H3.
What are the key properties of tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate?
tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate is sourced from PubChem (CID 58392145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).